Chemical ID: 7345590

CCCCCCOc1ccc(cc1)C(=S)N2CCN(CC2)C(c3ccccc3)c4ccccc4
Chemical ID:
7345590
Name [?]:
(4-benzhydrylpiperazin-1-yl)-(4-hexoxyphenyl)-methanethione
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=S)N2CCN(CC2)C(c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C30H36N2OS/c1-2-3-4-11-24-33-28-18-16-27(17-19-28)30(34)32-22-20-31(21-23-32)29(25-12-7-5-8-13-25)26-14-9-6-10-15-26/h5-10,12-19,29H,2-4,11,20-24H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,26,32,25,27,31,33,5,24,28,30,34,10,12,9,13,18,20,17,21,6,23,29,11,8,22,14,19,16,7,15/E:(5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/rA:34nCCCCCCOCCCCCCCSNCCNCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;s22;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H36N2OS
All Atoms:70
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:15.968
Area:759.548
Solvation:-3.02074
Coulombic:-26.2089
Bond Count [?]
All:37
Single:27
Double:10
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:472.686
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:7.83
LogP (Chemaxon):7.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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